5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 644530
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(c2cc(n[nH]2)C(=O)Nc2cc(c(NC(=O)C(C)(C)C)cc2)C)c(n(nc1)C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1C)NC(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C21H26N6O2/c1-12-9-14(7-8-16(12)24-20(29)21(3,4)5)23-19(28)18-10-17(25-26-18)15-11-22-27(6)13(15)2/h7-11H,1-6H3,(H,23,28)(H,24,29)(H,25,26)
• InChIKey: LMXWWISBNBVJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carboxamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}-1',5'-dimethyl-1'H,2H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.335345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5002909
• LogD (pH = 7.4): 3.4955916
• Log P: 3.500481
• 摩尔折射率: 127.5803 cm^3
• 极化性: 43.203384 Å^3
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.76
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 5